Abstract
We present ab initio density functional calculations within the generalized gradient approximation for H-2 dissociating over Cu(111). The minimum barrier for dissociation is 0.5 eV and shows large corrugation within the unit cell and a strong dependence on the molecular orientation. Dissociation is predicted to depend strongly on translational, vibrational, and rotational degrees of freedom in accordance with experiment. We show that even for a noble metal, the d electrons are important for the molecule-surface interaction.
Original language | English |
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Journal | Physical Review Letters |
Volume | 73 |
Issue number | 10 |
Pages (from-to) | 1400-1403 |
ISSN | 0031-9007 |
DOIs | |
Publication status | Published - 1994 |
Bibliographical note
Copyright (1994) by the American Physical Society.Keywords
- SYSTEMS
- EXCHANGE
- CHEMISORPTION
- STATE
- DESORPTION
- ACTIVATED ADSORPTION
- COPPER
- COLLISIONS
- HYDROGEN
- DYNAMICS